CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02875_t1 (3150)

Formula C₁₄H₁₂FN₄O

MW 271.27

InChIKey JOGOACSSLJEREC-KCKFGZIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 3.3729

PSA 100.95

MR 75.7375

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.60333

PM7_Total_Energy_ev -3380.21358

PM7_Electronic_Energy_ev -21259.85921

PM7_Dipole_Debye 19.90335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.836

PM7_LUMO_Energy_ev -4.66

PM7_COSMO_Area_square_ang 282.12

PM7_COSMO_Volue_cubic_ang 299.29

PM7_Electron_Affinity_ev 4.66

PM7_Ionization_Energy_ev 11.836

PM7_Energy_Gap_ev 7.176

PM7_Global_Hardness_ev 3.588

PM7_Global_Softness_ev 0.2787068004459309

PM7_Chemical_Potential_ev -8.248

PM7_Electronigativity_ev 8.248

PM7_Back_Donation_Energy_ev -0.897

PM7_Electrophilicity_ev 9.480142697881828

OPENEYE_Name [amino-[2-(5-fluoro-2-hydroxy-phenyl)-3~{H}-benzimidazol-5-yl]methylene]ammonium

SMILES c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)c3cc(ccc3O)F

Canonical_SMILES Fc1ccc(c(c1)c1nc2c([nH]1)cc(cc2)C(=[NH2])N)O

InChI 1/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)/p+1/fC14H12FN4O/h19H,16-17H2/q+1

InChI_3D 1S/C14H12FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,16-17H2,(H,18,19)

AuxInfo 1/1/N:1,4,2,3,6,5,8,12,7,10,9,11,14,13,20,17,18,16,15,19/E:(16,17)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s6;s2d9;s3d7;s4d5;s7;s8;s9s13;s10d13;s14;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s17;s17;s18;s19;s18;/rC:;.868,-.4979,0;5.787,1.372,0;6.291,.5023,0;4.7897,-.3675,0;.868,1.5137,0;4.2858,.5023,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;4.787,1.3676,0;5.7948,-.3719,0;3.2858,.5022,0;-.8675,1.5033,0;2.6938,1.3168,0;2.6938,-.3126,0;-1.732,1.0008,0;-.8704,2.5033,0;4.2857,2.2329,0;6.2962,-1.2372,0;-.4327,-.2506,0;.8677,-.9979,0;6.0358,1.8058,0;6.791,.5045,0;4.5391,-.8002,0;.868,2.0137,0;2.8483,1.7923,0;-1.7306,.5008,0;-2.1658,1.2495,0;-1.3041,2.752,0;3.7857,2.2321,0;-.4381,2.7545,0;

Duplicates DB02875_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02875_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02875_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02875_t1.sdf

Formula	C₁₄H₁₂FN₄O
MW	271.27
InChIKey	JOGOACSSLJEREC-KCKFGZIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	3.3729
PSA	100.95
MR	75.7375
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.60333
PM7_Total_Energy_ev	-3380.21358
PM7_Electronic_Energy_ev	-21259.85921
PM7_Dipole_Debye	19.90335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.836
PM7_LUMO_Energy_ev	-4.66
PM7_COSMO_Area_square_ang	282.12
PM7_COSMO_Volue_cubic_ang	299.29
PM7_Electron_Affinity_ev	4.66
PM7_Ionization_Energy_ev	11.836
PM7_Energy_Gap_ev	7.176
PM7_Global_Hardness_ev	3.588
PM7_Global_Softness_ev	0.2787068004459309
PM7_Chemical_Potential_ev	-8.248
PM7_Electronigativity_ev	8.248
PM7_Back_Donation_Energy_ev	-0.897
PM7_Electrophilicity_ev	9.480142697881828
OPENEYE_Name	[amino-[2-(5-fluoro-2-hydroxy-phenyl)-3~{H}-benzimidazol-5-yl]methylene]ammonium
SMILES	c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)c3cc(ccc3O)F
Canonical_SMILES	Fc1ccc(c(c1)c1nc2c([nH]1)cc(cc2)C(=[NH2])N)O
InChI	1/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)/p+1/fC14H12FN4O/h19H,16-17H2/q+1
InChI_3D	1S/C14H12FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,16-17H2,(H,18,19)
AuxInfo	1/1/N:1,4,2,3,6,5,8,12,7,10,9,11,14,13,20,17,18,16,15,19/E:(16,17)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s6;s2d9;s3d7;s4d5;s7;s8;s9s13;s10d13;s14;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s17;s17;s18;s19;s18;/rC:;.868,-.4979,0;5.787,1.372,0;6.291,.5023,0;4.7897,-.3675,0;.868,1.5137,0;4.2858,.5023,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;4.787,1.3676,0;5.7948,-.3719,0;3.2858,.5022,0;-.8675,1.5033,0;2.6938,1.3168,0;2.6938,-.3126,0;-1.732,1.0008,0;-.8704,2.5033,0;4.2857,2.2329,0;6.2962,-1.2372,0;-.4327,-.2506,0;.8677,-.9979,0;6.0358,1.8058,0;6.791,.5045,0;4.5391,-.8002,0;.868,2.0137,0;2.8483,1.7923,0;-1.7306,.5008,0;-2.1658,1.2495,0;-1.3041,2.752,0;3.7857,2.2321,0;-.4381,2.7545,0;
Duplicates	DB02875_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02875_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02875_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02875_t1.sdf